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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Fri Sep 20 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Heterojunction Solar cell(NiPcTs/CdS)organic/inorgan
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In the present study, thin films of organic semiconductors Nickel PhthalocyanineTetrasulfonic Acid Tetrasodium Salt (NiPcTs) and inorganic semiconductor (CdS) prepared from the mixing of liquids for thesetwomaterials with different size ratios by the spin coating method on pre-patterned (Fluorine-doped Tin Oxide) FTO coated glass substrates and then the manufacture of solar cells. The properties of solar cells the study through the optical properties (absorption spectra, absorption coefficient, power gap) and electrical characteristics (continuous onductivity, Hall Effect and cell efficiency measurements) and Was obtainedThe efficiency of a multiple solar cell ranging from (0.16-13.2 %)

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Publication Date
Wed Nov 16 2016
Journal Name
Acs Applied Materials & Interfaces
Minority Currents in n-Doped Organic Transistors
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Publication Date
Thu Dec 01 2016
Journal Name
Organic Electronics
Charge trapping in doped organic Zener diodes
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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Organic Solid Waste in Vessel Composting System
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Low-level microbial activity due to the production of organic acids is a recognized problem during the initial phase of food waste composting. Increasing such activity levels by adjusting the pH values during the initial composting phase is the primary objective to be investigated. In this study, sodium acetate (NaoAc) was introduced as an amendment to an in-vessel composting system. NaoAc was added when the pH of the compost mixture reached a low level (pH < 5), the addition increased pH to 5.8. This had a positive effect on the degradation of organic materials i.e. the formation of methane gas compared to the results without NaoAc addition.

The results also proved that anaerobic-aerobic in-vessel composting could reduce the

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Publication Date
Fri May 11 2018
Journal Name
Nanotechnology
Doped bottom-contact organic field-effect transistors
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Publication Date
Tue Dec 31 2024
Journal Name
Anbar Journal Of Agricultural Sciences
EFFECT OF ACIDS AND ORGANIC NUTRIENTS ON CAULIFLOWER GROWTH AND YIELD AND WATER USE EFFICIENCY AND FERTILIZER PRODUCTIVITY OF A MODIFIED NFT HYDROPONICS SYSTEM
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Publication Date
Sun Jun 01 2025
Journal Name
Civil Engineering Journal
Street Networks and Urban Sustainability by Quantifying Connectivity, Accessibility, and Walkability for Resilient Cities
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Street networks are crucial in shaping the quality of urban life. Through their impact on mobility and social interaction, they play a critical role in shaping how people move around the city and determine the connectivity, accessibility, safety, and convenience of different areas. Thus, it is essential to develop a systematic understanding of street networks to create livable, sustainable, accessible, and equitable cities. The aim of this study is to analyze and develop the role of street networks in shaping urban mobility, connectivity, and accessibility, and thereby enhance sustainable urban living by creating people-centric cities. Quantitative techniques and measures are employed to examine urban structure metrics to understand

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Publication Date
Tue Mar 02 2021
Journal Name
Humanitarian And Natural Sciences Journal
THE LINGUISTIC STRUCTURES OF THE HISTORIANS ALYAQOUBI (284 AH / 897 AD) ARE A MODEL
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The research in the linguistic structures of the historians Al-Yaqoubi is considered a model of the important topics in historical studies in general, given its importance in the lives of peoples due to its connotations and meanings that summarize interpretation, clarification, and prolonged speech, as it includes life meanings with many dimensions, these structures have been used in historical incidents Important, and throughout the different ages, as it can be used to support an opinion, solve problems, prove evidence, increase wisdom, and it needs rich life experiences, and a sound language, to use it, and needs a wide absorptive capacity for the recipient, the research included linguistic structures in the achievement of science , Lingu

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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
Manufacturing Zener diode using ZnO-CuO-ZnO/Si structures deposited laser induced plasma technique
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        In this paper Zener diode was manufactured using ZnO-CuO-ZnO/Si heterojunction structure that used laser induced plasma technique to prepare the nanofilms. Six samples were prepared with a different number of laser pulses, started with 200 to 600 pulses on ZnO tablet with fixed the number of laser pulses on CuO tablet at 300 pulses. The pulse energy of laser deposited was 900mJ using ZnO tablet and 600mJ using CuO tablet. All prepared films shown good behavior as Zener diode when using porous silicon as substrate.

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Publication Date
Mon Feb 28 2022
Journal Name
Structural Chemistry
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in</p> ... Show More
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